44397933
1
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110
53
53
7
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1
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1
1
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1
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1
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1
1
1
1
1
1
1
1
1
1
-1
2
-1
3
1
4
1
3
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74
74
74
27
30
69
70
34
35
71
72
6
10
13
27
12
24
30
15
16
19
34
14
18
23
35
10
11
17
75
18
14
26
76
21
39
77
17
20
32
78
22
29
79
20
31
80
19
28
25
21
38
81
25
33
82
36
37
83
28
41
26
40
84
85
37
42
45
86
87
88
38
42
40
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46
89
90
91
92
93
43
51
94
48
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53
46
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58
50
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61
57
59
55
58
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56
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65
64
63
62
66
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62
63
67
68
65
66
67
68
68
95
96
97
98
99
100
73
103
104
74
101
102
105
106
107
108
109
110
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
2
1
1
1
1
1
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2
1
2
1
1
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1
1
1
1
1
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2
1
2
2
1
1
1
1
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2
2
1
1
2
1
1
1
2
1
1
2
2
1
1
1
1
1
1
2
1
2
2
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5
6
10
13
27
3
1
6
5
12
24
30
3
1
7
15
16
19
34
3
1
8
14
18
23
35
3
1
9
10
11
17
75
3
1
11
9
14
26
76
3
1
12
6
21
39
77
3
1
14
8
11
32
78
3
1
15
7
22
29
79
3
1
16
7
20
31
80
3
1
21
12
20
38
81
3
1
22
15
25
33
82
3
1
23
8
36
37
83
3
1
29
15
42
45
86
3
1
33
22
44
46
89
3
1
36
23
43
51
94
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
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29
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31
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35
36
37
38
39
40
41
42
43
44
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50
51
52
53
54
55
56
57
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60
61
62
63
64
65
66
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69
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78
79
80
81
82
83
84
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86
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90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
0
9.0421
9.8172
10.2758
9.1103
8.2443
9.5099
10.8703
10.8703
9.9763
11.7763
7.3343
9.1264
11.7763
8.7464
8.5056
10.1144
9.9763
10.2926
8.2283
7.3262
9.7489
10.469
8.2443
11.9604
12.3123
10.3585
9.1103
7.7026
8.3371
6.5269
12.5125
10.4354
9.9141
10.5947
11.2738
9.1264
6.2954
6.7475
13.076
7.3343
6.8361
12.268
13.7878
7.692
8.5459
5.6319
8.2283
5.8328
7.3262
9.7386
4.7486
13.8636
13.2703
5.7117
14.7686
8.7232
4.7761
13.0516
5.553
6.3128
5.1266
7.728
14.8542
4.0374
11.9762
5.7647
10.8955
9.7127
10.7308
11.1099
11.2749
11.0492
11.8124
11.2907
11.6205
6.7294
12.3499
8.6735
8.3427
6.8845
9.9147
10.2793
10.6632
10.919
7.8612
8.2864
7.7172
9.9576
10.3304
9.3227
11.0421
9.9918
11.5478
10.3293
9.6479
9.0961
10.983
11.2972
10.4786
11.8476
11.1405
11.7128
11.3569
10.4303
11.0115
11.668
11.2897
12.1457
12.3352
6.6589
0
11.5685
8.8992
9.3441
9.8441
6.4671
11.3787
9.3094
9.8441
9.8233
9.3372
8.3026
10.8649
5.7506
6.7647
8.1954
10.8441
7.1632
7.7748
8.2956
5.4243
12.288
10.8441
7.9731
8.9423
10.1719
11.3441
5.6682
11.339
7.2564
11.61
6.2697
7.6765
10.1338
12.9584
12.3856
8.2719
10.5488
9.6506
11.3509
6.256
12.6286
10.4185
4.6293
4.0374
9.0613
12.9133
10.0728
12.3925
13.9978
7.499
11.4629
12.3257
6.8545
11.9732
13.818
8.5143
13.357
11.9365
12.6575
11.0006
14.1252
13.0086
9.347
13.5288
13.9012
13.663
12.563
11.9753
8.3475
8.9431
7.3494
8.0999
8.8538
9.2232
9.2009
10.6294
5.1349
6.1665
8.7307
4.8269
12.8782
9.632
10.437
6.2675
11.9569
11.3328
6.6649
7.2171
7.8627
9.7045
10.2783
13.5146
12.6279
13.1797
12.4982
11.4089
12.2274
12.5417
9.1806
9.5484
8.203
8.9162
7.387
6.7305
7.3117
7.7666
7.5771
8.4332
3
3
3
3
3
3
3
3
3
3
3
3
3
8
8
8
3
8
8
8
8
3
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
5
6
7
8
9
11
12
14
15
16
21
22
23
24
24
28
29
31
31
32
32
33
36
37
38
39
39
40
41
42
43
44
45
45
46
47
47
48
48
49
50
51
51
52
52
53
53
54
55
56
57
58
59
60
60
61
62
63
64
64
65
66
67
27
30
34
35
17
26
39
32
29
31
38
25
37
28
41
37
45
38
42
40
43
46
51
48
47
41
49
44
50
52
54
53
46
55
56
49
58
50
57
60
61
57
59
55
58
54
56
59
65
64
63
62
66
61
62
63
67
68
65
66
67
68
68
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
3580
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07F00000003000000000000000000000001E3060C183060C1830000000040815400001C00000000000F00C118040200C30000008002004000000200002000000088000800880820228090118420002080008888071080C00FC0000200001000008000040000200001000008000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C70H36N2.2HI/c1-5-72(6-2)7-67-57-42-31-24-14-11-12-15-13(14)17-19-25-23(15)32-28-18(12)22-21-16(11)20-26(24)39(42)45-40-30(20)34(21)49-50-35(22)36(28)51-56-63(50)69-9-71(3,4)10-70(69)64(54(60(45)67)52(40)62(49)69)55-53-48-41-37(29(19)33(27(17)31)46(57)47(41)61(55)67)44-38(25)43(32)59(51)68(8-72,58(44)48)65(56)66(53)70;;/h33,42-43,46,48,52-53,57-60,62H,5-10H2,1-4H3;2*1H/q+2;;/p-2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
REERHTFKYOFDSS-UHFFFAOYSA-L
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1158.096795
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C70H36I2N2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1158.85718
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC[N+]1(CC23C4C5C6C7=C8C9=C%10C%11=C%12C%13C%14C%15C(=C2C5=C%14C%12=C69)C2=C5C3C3=C6C4C7=C4C6=C6C7=C3C5C3C5=C7C7=C6C6=C9C%12=C7C7=C%14C%12=C(C%11C%11C%14=C%12C(=C%15C22C3(C%12=C57)C[N+](C2)(C)C)C%13%11C1)C%10=C9C8=C46)CC.[I-].[I-]
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC[N+]1(CC23C4C5C6C7=C8C9=C%10C%11=C%12C%13C%14C%15C(=C2C5=C%14C%12=C69)C2=C5C3C3=C6C4C7=C4C6=C6C7=C3C5C3C5=C7C7=C6C6=C9C%12=C7C7=C%14C%12=C(C%11C%11C%14=C%12C(=C%15C22C3(C%12=C57)C[N+](C2)(C)C)C%13%11C1)C%10=C9C8=C46)CC.[I-].[I-]
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
0
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
1158.096795
74
16
0
16
0
0
0
0
3
1